ethane;1-nitro-3-propan-2-ylbenzene

C11H17NO2 — CID 162531562

IUPACethane;1-nitro-3-propan-2-ylbenzene
SMILESCC.CC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2.C2H6/c1-7(2)8-4-3-5-9(6-8)10(11)12;1-2/h3-7H,1-2H3;1-2H3
InChIKeyBWWQNHDFEKBHNX-UHFFFAOYSA-N
MW195.26 g/mol
LogP3.74
Rot. Bonds2

About ethane;1-nitro-3-propan-2-ylbenzene

ethane;1-nitro-3-propan-2-ylbenzene (PubChem CID 162531562) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethane;1-nitro-3-propan-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-nitro-3-propan-2-ylbenzene
PubChem CID162531562
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethane;1-nitro-3-propan-2-ylbenzene
SMILESCC.CC(C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2.C2H6/c1-7(2)8-4-3-5-9(6-8)10(11)12;1-2/h3-7H,1-2H3;1-2H3
InChIKeyBWWQNHDFEKBHNX-UHFFFAOYSA-N
XLogP3.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
1-but-3-en-2-yl-3-nitrobenzene
CID 10012463
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
1-(1-cyclobutylethyl)-3-nitrobenzene
CID 170732279
1-(3-nitrophenyl)ethyl sulfite
CID 174614635

Frequently Asked Questions

What is the IUPAC name of ethane;1-nitro-3-propan-2-ylbenzene?
The IUPAC name of ethane;1-nitro-3-propan-2-ylbenzene (CID 162531562) is ethane;1-nitro-3-propan-2-ylbenzene.
What is the SMILES notation for ethane;1-nitro-3-propan-2-ylbenzene?
The canonical SMILES for ethane;1-nitro-3-propan-2-ylbenzene is CC.CC(C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethane;1-nitro-3-propan-2-ylbenzene?
The InChIKey is BWWQNHDFEKBHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H6/c1-7(2)8-4-3-5-9(6-8)10(11)12;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of ethane;1-nitro-3-propan-2-ylbenzene?
ethane;1-nitro-3-propan-2-ylbenzene has a molecular weight of 195.26 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-nitro-3-propan-2-ylbenzene is sourced from PubChem (CID 162531562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).